CID 52931502

28-nor-3-oxo-18-acetoxy-witha-1,4-dienolide

Structural Information

Molecular Formula
C28H38O5
SMILES
CC1CCC(OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)OC(=O)C
InChI
InChI=1S/C28H38O5/c1-16-5-10-25(32-26(16)31)17(2)22-8-9-24-21-7-6-19-15-20(30)11-13-27(19,4)23(21)12-14-28(22,24)33-18(3)29/h11,13,15-17,21-25H,5-10,12,14H2,1-4H3/t16?,17-,21+,22+,23-,24-,25?,27-,28-/m0/s1
InChIKey
NTMZMQPTVKQLGK-MTUKHZJQSA-N
Compound name
[(8R,9S,10R,13R,14S,17R)-10-methyl-17-[(1S)-1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.2719 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27918 211.1
[M+Na]+ 477.26112 213.5
[M-H]- 453.26462 217.8
[M+NH4]+ 472.30572 226.4
[M+K]+ 493.23506 210.1
[M+H-H2O]+ 437.26916 203.3
[M+HCOO]- 499.27010 215.1
[M+CH3COO]- 513.28575 236.4
[M+Na-2H]- 475.24657 205.9
[M]+ 454.27135 205.9
[M]- 454.27245 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.